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ENAMINE-ZINC02228600

 MMsINC code: MMs01248737
Type: Neutral
Formula: C21H20ClN5O2
SMILES:   Clc1cc(-n2c3nc4c(nc3c(C(=O)NCCCOC)c2N)cccc4)ccc1
InChI:   InChI=1/C21H20ClN5O2/c1-29-11-5-10-24-21(28)17-18-20(26-16-9-3-2-8-15(16)25-18)27(19(17)23)14-7-4-6-13(22)12-14/h2-4,6-9,12H,5,10-11,23H2,1H3,(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.877 g/mol  logS: -5.62724  SlogP: 3.5756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476262  Sterimol/B1: 2.86656  Sterimol/B2: 5.01335  Sterimol/B3: 5.62973
  Sterimol/B4: 8.05619  Sterimol/L: 19.1826 
 
 Surface and Volume Properties
  Accessible surface: 709.162  Positive charged surface: 437.096  Negative charged surface: 272.066  Volume: 374.625
  Hydrophobic surface: 573.121  Hydrophilic surface: 136.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.